N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide

C19H30N4 — CID 111739486

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCCN1CCc2ccccc2C1)N1CCC(C)(C)C1
InChIInChI=1S/C19H30N4/c1-19(2)9-12-23(15-19)18(20-3)21-10-13-22-11-8-16-6-4-5-7-17(16)14-22/h4-7H,8-15H2,1-3H3,(H,20,21)
InChIKeyUSMIKCFZWOIVDF-UHFFFAOYSA-N
MW314.48 g/mol
LogP2.35
Rot. Bonds3

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide (PubChem CID 111739486) has the molecular formula C19H30N4 and a molecular weight of 314.48 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
PubChem CID111739486
Molecular FormulaC19H30N4
Molecular Weight314.48 g/mol
Exact Mass314.25
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCCN1CCc2ccccc2C1)N1CCC(C)(C)C1
InChIInChI=1S/C19H30N4/c1-19(2)9-12-23(15-19)18(20-3)21-10-13-22-11-8-16-6-4-5-7-17(16)14-22/h4-7H,8-15H2,1-3H3,(H,20,21)
InChIKeyUSMIKCFZWOIVDF-UHFFFAOYSA-N
XLogP2.35
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111211752
methyl 1-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111254657
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111145101
N',3,3-trimethyl-N-(2-piperidin-1-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111739653
N-[2-(4-ethylpiperazin-1-yl)ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739767
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678
ethyl 4-[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164177
N-benzyl-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111738646
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947468
ethyl 4-[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164176
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733797
1-tert-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110964688

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide (CID 111739486) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide is C/N=C(/NCCN1CCc2ccccc2C1)N1CCC(C)(C)C1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide?
The InChIKey is USMIKCFZWOIVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4/c1-19(2)9-12-23(15-19)18(20-3)21-10-13-22-11-8-16-6-4-5-7-17(16)14-22/h4-7H,8-15H2,1-3H3,(H,20,21).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide has a molecular weight of 314.48 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111739486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).